Monte Carlo variational study of Be: A survey of correlated wave functions

Jules W. Moskowitz, K. E. Schmidt, M. A. Lee, M. H. Kalos

Research output: Contribution to journalArticle

32 Scopus citations

Abstract

Using the Metropolis Monte Carlo integration technique, we calculate upper bounds to the correlation energy of a Be atom for a variety of wave functions. With this method, it is simple to treat unconventional wave functions, including those which depend on the interelectronic distance rij. We obtain about 40% of the correlation energy by using only a simple two-parameter Jastrow function of rij with a single Slater determinant of Hartree-Fock orbitals. A four configuration wave function with this Jastrow function yields 87% of the correlation energy. Several wave functions derived from nonvariational methods are shown to give no correlation energy when used in a strictly variational computation.

Original languageEnglish (US)
Pages (from-to)1064-1067
Number of pages4
JournalThe Journal of chemical physics
Volume76
Issue number2
DOIs
StatePublished - Jan 1 1982
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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